[5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid

C14H12N4O3S — CID 129204289

IUPAC[5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid
SMILESO=C(O)NC(=O)Nc1csc(Cn2ccc3ccncc32)c1
InChIInChI=1S/C14H12N4O3S/c19-13(17-14(20)21)16-10-5-11(22-8-10)7-18-4-2-9-1-3-15-6-12(9)18/h1-6,8H,7H2,(H,20,21)(H2,16,17,19)
InChIKeyFSKPSVXIWCLAGP-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.95
Rot. Bonds3

About [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid

[5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid (PubChem CID 129204289) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid.

Molecular Properties

Compound Name[5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid
PubChem CID129204289
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name[5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid
SMILESO=C(O)NC(=O)Nc1csc(Cn2ccc3ccncc32)c1
InChIInChI=1S/C14H12N4O3S/c19-13(17-14(20)21)16-10-5-11(22-8-10)7-18-4-2-9-1-3-15-6-12(9)18/h1-6,8H,7H2,(H,20,21)(H2,16,17,19)
InChIKeyFSKPSVXIWCLAGP-UHFFFAOYSA-N
XLogP2.95
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid?
The IUPAC name of [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid (CID 129204289) is [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid.
What is the SMILES notation for [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid?
The canonical SMILES for [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid is O=C(O)NC(=O)Nc1csc(Cn2ccc3ccncc32)c1.
What is the InChIKey of [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid?
The InChIKey is FSKPSVXIWCLAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-13(17-14(20)21)16-10-5-11(22-8-10)7-18-4-2-9-1-3-15-6-12(9)18/h1-6,8H,7H2,(H,20,21)(H2,16,17,19).
What are the key properties of [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid?
[5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid has a molecular weight of 316.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(pyrrolo[2,3-c]pyridin-1-ylmethyl)thiophen-3-yl]carbamoylcarbamic acid is sourced from PubChem (CID 129204289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).